Information card for entry 1572696

Structure parameters

• Formula: C64 H58 Cu4 N8 O14
• Calculated formula: C64 H58 Cu4 N8 O14
• SMILES: O1[Cu]234[N](N=C1c1ccccc1)=Cc1c5[O]4[Cu]46([O]7c8c(C=[N]4N=C(c4ccccc4)O6)cccc8[O](C)[Cu]467[O]7c8c(C=[N]4N=C(c4ccccc4)O6)cccc8[O](C)[Cu]467OC(=N[N]6=Cc6c([O]34)c([O]2C)ccc6)c2ccccc2)[O](c5ccc1)C.OCC.OCC
• Title of publication: Copper cluster complex-catalyzed C–S bond formation
• Authors of publication: Chang Liao, Nien-Chi; Basha, R. Sidick; Shih, Bo-Hao; Liu, Chia-Chun; Wang, Miao-Han; Lin, Po-Heng; Lee, Chin-Fa
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 22
• Pages of publication: 6609 - 6620
• a: 24.8301 ± 0.0013 Å
• b: 11.1779 ± 0.0006 Å
• c: 25.5838 ± 0.001 Å
• α: 90°
• β: 117.139 ± 0.003°
• γ: 90°
• Cell volume: 6319 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No